(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C21H24N6O3S — CID 70840246

IUPAC(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)[nH]cc1S
InChIInChI=1S/C21H24N6O3S/c28-17-7-14(23-9-18(17)31)8-22-13-3-5-25(6-4-13)11-15-12-26-19(29)2-1-16-21(26)27(15)20(30)10-24-16/h1-2,7,9-10,13,15,22,31H,3-6,8,11-12H2,(H,23,28)/t15-/m1/s1
InChIKeyKEODCMCWSAOFGM-OAHLLOKOSA-N
MW440.53 g/mol
LogP0.34
Rot. Bonds5

About (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 70840246) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID70840246
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)[nH]cc1S
InChIInChI=1S/C21H24N6O3S/c28-17-7-14(23-9-18(17)31)8-22-13-3-5-25(6-4-13)11-15-12-26-19(29)2-1-16-21(26)27(15)20(30)10-24-16/h1-2,7,9-10,13,15,22,31H,3-6,8,11-12H2,(H,23,28)/t15-/m1/s1
InChIKeyKEODCMCWSAOFGM-OAHLLOKOSA-N
XLogP0.34
TPSA105.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Related Compounds

3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44516648
3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44512588
5-[[[1-[[(3R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-2-fluorobenzonitrile
CID 44515098
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
(2R)-2-[[4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515395
(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68598843
3-[[4-[[(Z)-3-(3-fluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515360
3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide
CID 67043924
(2R)-2-[[4-(5,6,7,8-tetrahydroisoquinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25101724
(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44513250
[(3S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl methanesulfonate
CID 59351837
(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 68598126

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 70840246) is (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is O=c1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)[nH]cc1S.
What is the InChIKey of (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is KEODCMCWSAOFGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N6O3S/c28-17-7-14(23-9-18(17)31)8-22-13-3-5-25(6-4-13)11-15-12-26-19(29)2-1-16-21(26)27(15)20(30)10-24-16/h1-2,7,9-10,13,15,22,31H,3-6,8,11-12H2,(H,23,28)/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 440.53 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 70840246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).